(4-amino-4-methylcyclohexa-1,5-dien-1-yl)-(cyclohexylamino)methanol

C14H24N2O — CID 70974445

IUPAC(4-amino-4-methylcyclohexa-1,5-dien-1-yl)-(cyclohexylamino)methanol
SMILESCC1(N)C=CC(C(O)NC2CCCCC2)=CC1
InChIInChI=1S/C14H24N2O/c1-14(15)9-7-11(8-10-14)13(17)16-12-5-3-2-4-6-12/h7-9,12-13,16-17H,2-6,10,15H2,1H3
InChIKeyJQROPQIAQPXLFE-UHFFFAOYSA-N
MW236.36 g/mol
LogP1.83
Rot. Bonds3

About (4-amino-4-methylcyclohexa-1,5-dien-1-yl)-(cyclohexylamino)methanol

(4-amino-4-methylcyclohexa-1,5-dien-1-yl)-(cyclohexylamino)methanol (PubChem CID 70974445) has the molecular formula C14H24N2O and a molecular weight of 236.36 g/mol. Its IUPAC name is (4-amino-4-methylcyclohexa-1,5-dien-1-yl)-(cyclohexylamino)methanol.

Molecular Properties

Compound Name(4-amino-4-methylcyclohexa-1,5-dien-1-yl)-(cyclohexylamino)methanol
PubChem CID70974445
Molecular FormulaC14H24N2O
Molecular Weight236.36 g/mol
Exact Mass236.19
IUPAC Name(4-amino-4-methylcyclohexa-1,5-dien-1-yl)-(cyclohexylamino)methanol
SMILESCC1(N)C=CC(C(O)NC2CCCCC2)=CC1
InChIInChI=1S/C14H24N2O/c1-14(15)9-7-11(8-10-14)13(17)16-12-5-3-2-4-6-12/h7-9,12-13,16-17H,2-6,10,15H2,1H3
InChIKeyJQROPQIAQPXLFE-UHFFFAOYSA-N
XLogP1.83
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-amino-4-methylcyclohexa-1,5-dien-1-yl)-(cyclohexylamino)methanol?
The IUPAC name of (4-amino-4-methylcyclohexa-1,5-dien-1-yl)-(cyclohexylamino)methanol (CID 70974445) is (4-amino-4-methylcyclohexa-1,5-dien-1-yl)-(cyclohexylamino)methanol.
What is the SMILES notation for (4-amino-4-methylcyclohexa-1,5-dien-1-yl)-(cyclohexylamino)methanol?
The canonical SMILES for (4-amino-4-methylcyclohexa-1,5-dien-1-yl)-(cyclohexylamino)methanol is CC1(N)C=CC(C(O)NC2CCCCC2)=CC1.
What is the InChIKey of (4-amino-4-methylcyclohexa-1,5-dien-1-yl)-(cyclohexylamino)methanol?
The InChIKey is JQROPQIAQPXLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O/c1-14(15)9-7-11(8-10-14)13(17)16-12-5-3-2-4-6-12/h7-9,12-13,16-17H,2-6,10,15H2,1H3.
What are the key properties of (4-amino-4-methylcyclohexa-1,5-dien-1-yl)-(cyclohexylamino)methanol?
(4-amino-4-methylcyclohexa-1,5-dien-1-yl)-(cyclohexylamino)methanol has a molecular weight of 236.36 g/mol, XLogP of 1.83, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-4-methylcyclohexa-1,5-dien-1-yl)-(cyclohexylamino)methanol is sourced from PubChem (CID 70974445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).